CID 22125

(-)-caulophylline methyl iodide

Structural Information

Molecular Formula
C13H19N2O
SMILES
C[N+]1(CC2CC(C1)C3=CC=CC(=O)N3C2)C
InChI
InChI=1S/C13H19N2O/c1-15(2)8-10-6-11(9-15)12-4-3-5-13(16)14(12)7-10/h3-5,10-11H,6-9H2,1-2H3/q+1
InChIKey
QTCHKCVTZGJHQN-UHFFFAOYSA-N
Compound name
11,11-dimethyl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

219.14973 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.15701 147.8
[M+Na]+ 242.13895 156.2
[M-H]- 218.14245 149.0
[M+NH4]+ 237.18355 168.4
[M+K]+ 258.11289 146.6
[M+H-H2O]+ 202.14699 142.7
[M+HCOO]- 264.14793 161.8
[M+CH3COO]- 278.16358 184.0
[M+Na-2H]- 240.12440 158.1
[M]+ 219.14918 144.2
[M]- 219.15028 144.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe